# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/29fe4642-5f2f-44e6-b33f-d65113fd8601/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for RbGeCl3 / P2_1/m (11) / materials id 27369](https://mdr.nims.go.jp/datasets/2402bb88-c642-4aa0-b7f7-37cbb41ca938)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Ge Rb   1.0     5.7372571199999998    0.0000000000000000    0.0819312200000000     0.0000000000000000    6.9681381199999999    0.0000000000000000    -2.3393738599999998    0.0000000000000000    7.5626754399999996 Cl Ge Rb   6   2   2Direct   0.6651612600000000  0.2500000000000000  0.1207253300000000   0.3348387400000000  0.7500000000000000  0.8792746700000000   0.8148632500000000  0.5040656800000001  0.6820889400000000   0.1851367500000000  0.0040656800000000  0.3179110600000000   0.8148632500000000  0.9959343200000000  0.6820889400000000   0.1851367500000000  0.4959343200000000  0.3179110600000000   0.0686409400000000  0.2500000000000000  0.1128451900000000   0.9313590600000000  0.7500000000000000  0.8871548100000000   0.3230736100000000  0.2500000000000000  0.7015754800000000   0.6769263900000000  0.7500000000000000  0.2984245200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000